Structure of PDB 2x1h Chain A Binding Site BS01

Receptor Information
>2x1h Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMMQKLVVTRLSPNFREAVTLSRDCPVPLPGDGDLLVRNRFVGVNASDIN
YSAGRYDPSVKPPFDIGFEGIGEVVALGLSASARYTVGQAVAYMAPGSFA
EYTVVPASIATPVPSVKPEYLTLLVSGTTAYISLKELGGLSEGKKVLVTA
AAGGTGQFAMQLSKKAKCHVIGTCSSDEKSAFLKSLGCDRPINYKTEPVG
TVLKQEYPEGVDVVYESVGGAMFDLAVDALATKGRLIVIGFISGYQTPTG
LSPVKAGTLPAKLLKKSASVQGFFLNHYLSKYQAAMSHLLEMCVSGDLVC
EVDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELP
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2x1h Chain A Residue 1372 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2x1h Crystal Structure of the Human Mgc45594 Gene Product in Complex with Raloxifene
Resolution1.75 Å
Binding residue
(original residue number in PDB)		A67 T150 G174 G175 T176 S196 K200 Y215 S238 I260 G261 I263 S264 Y266 L296 M347 G350 N352
Binding residue
(residue number reindexed from 1)		A46 T129 G153 G154 T155 S175 K179 Y194 S217 I239 G240 I242 S243 Y245 L275 M326 G329 N331
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.48: 15-oxoprostaglandin 13-reductase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0003824 catalytic activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0047522 15-oxoprostaglandin 13-oxidase [NAD(P)+] activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008150 biological_process
GO:0045599 negative regulation of fat cell differentiation
Cellular Component
GO:0005739 mitochondrion
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2x1h, PDBe:2x1h, PDBj:2x1h
PDBsum2x1h
PubMed
UniProtQ8N4Q0|PTGR3_HUMAN Prostaglandin reductase 3 (Gene Name=PTGR3)

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